(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((isobutylthio)methyl)tetrahydrofuran-3,4-diol

Introduction

CAS No. :	35899-54-8	MDL No. :	MFCD00056008
Formula :	C14H21N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDDUQGRUPLKDNT-IDTAVKCVSA-N
M.W :	339.41	Pubchem ID :	123674
Synonyms :	5'-Deoxy-5'-isobutylthioadenosine;5'-Isobutylthioadenosine	Chemical Name :	(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((isobutylthio)methyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.64
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.33
TPSA :	144.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.91 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0696 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	11.5 mg/ml ; 0.0339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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